5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide

C31H32FN3O5S — CID 70221348

About 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide

5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 70221348) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 70221348
• Molecular Formula: C31H32FN3O5S
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.20
• IUPAC Name: 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• SMILES: CCCC1(CCc2ccc(F)cc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
• InChI: InChI=1S/C31H32FN3O5S/c1-3-15-31(16-14-21-8-11-24(32)12-9-21)18-27(36)29(30(37)40-31)26(4-2)23-6-5-7-25(17-23)35-41(38,39)28-13-10-22(19-33)20-34-28/h5-13,17,20,26,35-36H,3-4,14-16,18H2,1-2H3/t26-,31?/m0/s1
• InChIKey: FNGPDMVDSXJKKX-PAMMARIWSA-N
• XLogP: 6.32
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?

The IUPAC name of 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (CID 70221348) is 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

What is the SMILES notation for 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?

The canonical SMILES for 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCc2ccc(F)cc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1.

What is the InChIKey of 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?

The InChIKey is FNGPDMVDSXJKKX-PAMMARIWSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c1-3-15-31(16-14-21-8-11-24(32)12-9-21)18-27(36)29(30(37)40-31)26(4-2)23-6-5-7-25(17-23)35-41(38,39)28-13-10-22(19-33)20-34-28/h5-13,17,20,26,35-36H,3-4,14-16,18H2,1-2H3/t26-,31?/m0/s1.

What are the key properties of 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?

5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 577.68 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 70221348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).